3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

C26H32ClN3O3S — CID 57162050

IUPAC3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(S(=O)(=O)N(C)C)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C26H32ClN3O3S/c1-29(2)34(31,32)21-16-22(26(33-3)23(27)17-21)24-14-13-20(28-24)18-30-15-9-5-8-12-25(30)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-17,25,28H,5,8-9,12,15,18H2,1-3H3/t25-/m1/s1
InChIKeyUGPDBRQLHKUKKU-RUZDIDTESA-N
MW502.08 g/mol
LogP5.71
Rot. Bonds7

About 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide

3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (PubChem CID 57162050) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
PubChem CID57162050
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
SMILESCOc1c(Cl)cc(S(=O)(=O)N(C)C)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1
InChIInChI=1S/C26H32ClN3O3S/c1-29(2)34(31,32)21-16-22(26(33-3)23(27)17-21)24-14-13-20(28-24)18-30-15-9-5-8-12-25(30)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-17,25,28H,5,8-9,12,15,18H2,1-3H3/t25-/m1/s1
InChIKeyUGPDBRQLHKUKKU-RUZDIDTESA-N
XLogP5.71
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide (CID 57162050) is 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is COc1c(Cl)cc(S(=O)(=O)N(C)C)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1.
What is the InChIKey of 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
The InChIKey is UGPDBRQLHKUKKU-RUZDIDTESA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-29(2)34(31,32)21-16-22(26(33-3)23(27)17-21)24-14-13-20(28-24)18-30-15-9-5-8-12-25(30)19-10-6-4-7-11-19/h4,6-7,10-11,13-14,16-17,25,28H,5,8-9,12,15,18H2,1-3H3/t25-/m1/s1.
What are the key properties of 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide?
3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide has a molecular weight of 502.08 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N,N-dimethyl-5-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide is sourced from PubChem (CID 57162050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).