N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C17H20ClN3O4S2 — CID 75458445

IUPACN-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O4S2/c18-17-11-14(19)4-3-13(17)12-20-26(22,23)15-5-7-16(8-6-15)27(24,25)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12,19H2
InChIKeyDGPDQISAIVYQDV-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.19
Rot. Bonds6

About N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 75458445) has the molecular formula C17H20ClN3O4S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID75458445
Molecular FormulaC17H20ClN3O4S2
Molecular Weight429.95 g/mol
Exact Mass429.06
IUPAC NameN-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESNc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1
InChIInChI=1S/C17H20ClN3O4S2/c18-17-11-14(19)4-3-13(17)12-20-26(22,23)15-5-7-16(8-6-15)27(24,25)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12,19H2
InChIKeyDGPDQISAIVYQDV-UHFFFAOYSA-N
XLogP2.19
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 9150223
N-[(2-chloro-4-pyrrolidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091138
N-[(2-chloro-4-piperidin-1-ylsulfonylphenyl)methyl]cyclopropanamine
CID 107091179
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
N-[(4-amino-2-chlorophenyl)methyl]-1-phenylmethanesulfonamide
CID 75458443
4-chloro-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 2492101
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
3-(azepan-1-ylsulfonyl)-4-ethylaniline
CID 43255737

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 75458445) is N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is Nc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1.
What is the InChIKey of N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is DGPDQISAIVYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S2/c18-17-11-14(19)4-3-13(17)12-20-26(22,23)15-5-7-16(8-6-15)27(24,25)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10,12,19H2.
What are the key properties of N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 429.95 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-chlorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 75458445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).