benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane

C38H33Cl6N2O9PS2 — CID 167635460

IUPACbenzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane
SMILESCN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Cl)cccc12.CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)O)cccc12.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C19H16ClNO4S.C19H17NO5S.Cl5P/c1-21(19(22)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(20,23)24;1-20(19(21)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(22,23)24;1-6(2,3,4)5/h2-12H,13H2,1H3;2-12H,13H2,1H3,(H,22,23,24);
InChIKeyOKKGUVJGKKBGJA-UHFFFAOYSA-N
MW969.51 g/mol
LogP12.71
Rot. Bonds8

About benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane

benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane (PubChem CID 167635460) has the molecular formula C38H33Cl6N2O9PS2 and a molecular weight of 969.51 g/mol. Its IUPAC name is benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane.

Molecular Properties

Compound Namebenzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane
PubChem CID167635460
Molecular FormulaC38H33Cl6N2O9PS2
Molecular Weight969.51 g/mol
Exact Mass965.95
IUPAC Namebenzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane
SMILESCN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Cl)cccc12.CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)O)cccc12.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C19H16ClNO4S.C19H17NO5S.Cl5P/c1-21(19(22)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(20,23)24;1-20(19(21)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(22,23)24;1-6(2,3,4)5/h2-12H,13H2,1H3;2-12H,13H2,1H3,(H,22,23,24);
InChIKeyOKKGUVJGKKBGJA-UHFFFAOYSA-N
XLogP12.71
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.51
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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-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
2-aminophenol;5-(dimethylamino)naphthalene-1-sulfonyl chloride
CID 175398117
benzyl N,N-dimethylcarbamate
CID 12963450
5-[2-(dimethylamino)ethyl-methylamino]naphthalene-1-sulfonyl chloride
CID 118611040
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
4-phenylmethoxynaphthalene-1-sulfonyl chloride
CID 45156377
5-[ethenyl(methyl)amino]naphthalene-1-sulfonyl chloride
CID 123694795
benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
CID 87413582
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-benzyl-N-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylsulfonylamino]carbamate
CID 101007079
propyl N-methyl-N-naphthalen-1-ylcarbamate
CID 71338053

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane?
The IUPAC name of benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane (CID 167635460) is benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane.
What is the SMILES notation for benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane?
The canonical SMILES for benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane is CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)Cl)cccc12.CN(C(=O)OCc1ccccc1)c1cccc2c(S(=O)(=O)O)cccc12.ClP(Cl)(Cl)(Cl)Cl.
What is the InChIKey of benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane?
The InChIKey is OKKGUVJGKKBGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S.C19H17NO5S.Cl5P/c1-21(19(22)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(20,23)24;1-20(19(21)25-13-14-7-3-2-4-8-14)17-11-5-10-16-15(17)9-6-12-18(16)26(22,23)24;1-6(2,3,4)5/h2-12H,13H2,1H3;2-12H,13H2,1H3,(H,22,23,24);.
What are the key properties of benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane?
benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane has a molecular weight of 969.51 g/mol, XLogP of 12.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-chlorosulfonylnaphthalen-1-yl)-N-methylcarbamate;5-[methyl(phenylmethoxycarbonyl)amino]naphthalene-1-sulfonic acid;pentachloro-λ5-phosphane is sourced from PubChem (CID 167635460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).