N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride

C30H30Br2ClN3O4S2 — CID 24829089

IUPACN-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29Br2N3O4S2.ClH/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28;/h1-18,29-30,33H,19-22H2;1H/t29-,30-;/m0./s1
InChIKeyYHMKUNLYACKUJI-PNHSAAKESA-N
MW755.98 g/mol
LogP6.06
Rot. Bonds10

About N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride

N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride (PubChem CID 24829089) has the molecular formula C30H30Br2ClN3O4S2 and a molecular weight of 755.98 g/mol. Its IUPAC name is N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride
PubChem CID24829089
Molecular FormulaC30H30Br2ClN3O4S2
Molecular Weight755.98 g/mol
Exact Mass752.97
IUPAC NameN-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29Br2N3O4S2.ClH/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28;/h1-18,29-30,33H,19-22H2;1H/t29-,30-;/m0./s1
InChIKeyYHMKUNLYACKUJI-PNHSAAKESA-N
XLogP6.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride (CID 24829089) is N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride?
The InChIKey is YHMKUNLYACKUJI-PNHSAAKESA-N. The full InChI is InChI=1S/C30H29Br2N3O4S2.ClH/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28;/h1-18,29-30,33H,19-22H2;1H/t29-,30-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride?
N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride has a molecular weight of 755.98 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]pyrrolidin-3-yl]-N-[(4-bromophenyl)methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 24829089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).