N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride

C37H35Cl2N3O4S — CID 70032911

IUPACN-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(CCOc2ccc3c(c2)[nH]c2ccccc23)c2ccccc2)ccc1Cl.Cl
InChIInChI=1S/C37H34ClN3O4S.ClH/c1-46(43,44)41(25-26-10-4-2-5-11-26)36-22-28(16-19-32(36)38)37(42)24-39-33(27-12-6-3-7-13-27)20-21-45-29-17-18-31-30-14-8-9-15-34(30)40-35(31)23-29;/h2-19,22-23,33,39-40H,20-21,24-25H2,1H3;1H
InChIKeyTYBSNNJZMQYDQS-UHFFFAOYSA-N
MW688.68 g/mol
LogP8.35
Rot. Bonds13

About N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride

N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride (PubChem CID 70032911) has the molecular formula C37H35Cl2N3O4S and a molecular weight of 688.68 g/mol. Its IUPAC name is N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride
PubChem CID70032911
Molecular FormulaC37H35Cl2N3O4S
Molecular Weight688.68 g/mol
Exact Mass687.17
IUPAC NameN-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(CCOc2ccc3c(c2)[nH]c2ccccc23)c2ccccc2)ccc1Cl.Cl
InChIInChI=1S/C37H34ClN3O4S.ClH/c1-46(43,44)41(25-26-10-4-2-5-11-26)36-22-28(16-19-32(36)38)37(42)24-39-33(27-12-6-3-7-13-27)20-21-45-29-17-18-31-30-14-8-9-15-34(30)40-35(31)23-29;/h2-19,22-23,33,39-40H,20-21,24-25H2,1H3;1H
InChIKeyTYBSNNJZMQYDQS-UHFFFAOYSA-N
XLogP8.35
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-nitrophenyl)-2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]ethanone
CID 70033407
N-benzyl-N-[5-[2-[benzyl(2-dibenzothiophen-3-yloxyethyl)amino]acetyl]-2-chlorophenyl]methanesulfonamide
CID 70033963
N-[2-[3-[benzyl(methylsulfonyl)amino]-4-chlorophenyl]-2-oxoethyl]-N-(2-dibenzothiophen-3-yloxyethyl)benzamide
CID 70031719
N-[2-[3-[benzyl(methylsulfonyl)amino]-4-chlorophenyl]-2-oxoethyl]-N-(2-dibenzofuran-3-yloxyethyl)benzamide
CID 70032800
N-[5-[2-[benzyl-[2-(9H-carbazol-2-yloxy)ethyl]amino]-1-hydroxyethyl]-2-chlorophenyl]methanesulfonamide;ethane
CID 142048383
N-bromo-N-[2-[2-(9H-carbazol-2-yloxy)ethylamino]phenyl]methanesulfonamide
CID 141028549
N-benzyl-N-[2-chloro-5-[(1R)-2-iodo-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 70119163
4-[(2-chloro-N-methylsulfonyl-5-nitroanilino)methyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 100508358
2-(9H-carbazol-2-yloxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 7714260
5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-hydroxyethyl]-N,N-dimethyl-2-phenylmethoxybenzenesulfonamide
CID 18615207
2-[2-(9H-carbazol-2-yloxy)ethylamino]-2-[3-(methylamino)-4-phenylmethoxyphenyl]ethanol
CID 70187925
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride (CID 70032911) is N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)N(Cc1ccccc1)c1cc(C(=O)CNC(CCOc2ccc3c(c2)[nH]c2ccccc23)c2ccccc2)ccc1Cl.Cl.
What is the InChIKey of N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride?
The InChIKey is TYBSNNJZMQYDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClN3O4S.ClH/c1-46(43,44)41(25-26-10-4-2-5-11-26)36-22-28(16-19-32(36)38)37(42)24-39-33(27-12-6-3-7-13-27)20-21-45-29-17-18-31-30-14-8-9-15-34(30)40-35(31)23-29;/h2-19,22-23,33,39-40H,20-21,24-25H2,1H3;1H.
What are the key properties of N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride?
N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride has a molecular weight of 688.68 g/mol, XLogP of 8.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[5-[2-[[3-(9H-carbazol-2-yloxy)-1-phenylpropyl]amino]acetyl]-2-chlorophenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 70032911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).