benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide

C52H56N6O8S2 — CID 167674991

IUPACbenzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
SMILESCN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12.CNc1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12
InChIInChI=1S/C30H31N3O5S.C22H25N3O3S/c1-32(30(34)38-22-24-7-3-2-4-8-24)28-11-5-10-27-26(28)9-6-12-29(27)39(35,36)31-25-15-13-23(14-16-25)21-33-17-19-37-20-18-33;1-23-21-6-2-5-20-19(21)4-3-7-22(20)29(26,27)24-18-10-8-17(9-11-18)16-25-12-14-28-15-13-25/h2-16,31H,17-22H2,1H3;2-11,23-24H,12-16H2,1H3
InChIKeyURGZTAKTOCEVGF-UHFFFAOYSA-N
MW957.19 g/mol
LogP8.76
Rot. Bonds14

About benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide

benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide (PubChem CID 167674991) has the molecular formula C52H56N6O8S2 and a molecular weight of 957.19 g/mol. Its IUPAC name is benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Namebenzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
PubChem CID167674991
Molecular FormulaC52H56N6O8S2
Molecular Weight957.19 g/mol
Exact Mass956.36
IUPAC Namebenzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide
SMILESCN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12.CNc1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12
InChIInChI=1S/C30H31N3O5S.C22H25N3O3S/c1-32(30(34)38-22-24-7-3-2-4-8-24)28-11-5-10-27-26(28)9-6-12-29(27)39(35,36)31-25-15-13-23(14-16-25)21-33-17-19-37-20-18-33;1-23-21-6-2-5-20-19(21)4-3-7-22(20)29(26,27)24-18-10-8-17(9-11-18)16-25-12-14-28-15-13-25/h2-16,31H,17-22H2,1H3;2-11,23-24H,12-16H2,1H3
InChIKeyURGZTAKTOCEVGF-UHFFFAOYSA-N
XLogP8.76
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.19
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[(4-aminophenyl)methyl]morpholin-3-one;benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;benzyl N-methyl-N-[5-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]sulfamoyl]naphthalen-1-yl]carbamate
CID 167677520
benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane
CID 167635460
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040370
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
CID 142026367
N-[2-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]phenyl]morpholine-4-carboxamide
CID 142036869
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141
N-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-2-morpholin-4-ylacetamide
CID 16623903
N-[4-[[5-(dibenzylamino)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 59900306
3-(morpholin-4-ylmethyl)-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 28631315
N-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1-fluorocyclopropane-1-carboxamide
CID 59900335
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769208

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide?
The IUPAC name of benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide (CID 167674991) is benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide.
What is the SMILES notation for benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide?
The canonical SMILES for benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide is CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12.CNc1cccc2c(S(=O)(=O)Nc3ccc(CN4CCOCC4)cc3)cccc12.
What is the InChIKey of benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide?
The InChIKey is URGZTAKTOCEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S.C22H25N3O3S/c1-32(30(34)38-22-24-7-3-2-4-8-24)28-11-5-10-27-26(28)9-6-12-29(27)39(35,36)31-25-15-13-23(14-16-25)21-33-17-19-37-20-18-33;1-23-21-6-2-5-20-19(21)4-3-7-22(20)29(26,27)24-18-10-8-17(9-11-18)16-25-12-14-28-15-13-25/h2-16,31H,17-22H2,1H3;2-11,23-24H,12-16H2,1H3.
What are the key properties of benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide?
benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide has a molecular weight of 957.19 g/mol, XLogP of 8.76, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[5-[[4-(morpholin-4-ylmethyl)phenyl]sulfamoyl]naphthalen-1-yl]carbamate;5-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 167674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).