N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C31H36Cl2N4O4S — CID 68531721

IUPACN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCCN(CCCN2CCCC2)CC1
InChIInChI=1S/C31H36Cl2N4O4S/c32-27-14-11-25(23-28(27)33)41-30-8-2-1-7-29(30)34-42(39,40)26-12-9-24(10-13-26)31(38)37-20-6-19-36(21-22-37)18-5-17-35-15-3-4-16-35/h1-2,7-14,23,34H,3-6,15-22H2
InChIKeyKBFXONWNSVVVOL-UHFFFAOYSA-N
MW631.63 g/mol
LogP6.22
Rot. Bonds10

About N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 68531721) has the molecular formula C31H36Cl2N4O4S and a molecular weight of 631.63 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID68531721
Molecular FormulaC31H36Cl2N4O4S
Molecular Weight631.63 g/mol
Exact Mass630.18
IUPAC NameN-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCCN(CCCN2CCCC2)CC1
InChIInChI=1S/C31H36Cl2N4O4S/c32-27-14-11-25(23-28(27)33)41-30-8-2-1-7-29(30)34-42(39,40)26-12-9-24(10-13-26)31(38)37-20-6-19-36(21-22-37)18-5-17-35-15-3-4-16-35/h1-2,7-14,23,34H,3-6,15-22H2
InChIKeyKBFXONWNSVVVOL-UHFFFAOYSA-N
XLogP6.22
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.63
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-[2-(diethylamino)ethyl]piperazine-1-carbonyl]benzenesulfonamide
CID 68527399
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68533177
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 68529823
2-[4-[4-[[2-(3,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 68529167
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 43050311
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
(3,4-dichlorophenyl)-[4-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 152646882
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 68531721) is N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is O=C(c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)c(Cl)c2)cc1)N1CCCN(CCCN2CCCC2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is KBFXONWNSVVVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl2N4O4S/c32-27-14-11-25(23-28(27)33)41-30-8-2-1-7-29(30)34-42(39,40)26-12-9-24(10-13-26)31(38)37-20-6-19-36(21-22-37)18-5-17-35-15-3-4-16-35/h1-2,7-14,23,34H,3-6,15-22H2.
What are the key properties of N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 631.63 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 68531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).