N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide

C26H24ClN5O7S2 — CID 122438760

IUPACN-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H24ClN5O7S2/c1-38-20-7-5-8-21(39-2)24(20)25(33)28-17-13-31(41(36,37)23-9-4-3-6-19(23)32(34)35)14-18(17)30-26-29-16-11-10-15(27)12-22(16)40-26/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,30)/t17-,18+/m0/s1
InChIKeyYZUGUSAUWBYGHY-ZWKOTPCHSA-N
MW618.09 g/mol
LogP4.16
Rot. Bonds9

About N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide

N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide (PubChem CID 122438760) has the molecular formula C26H24ClN5O7S2 and a molecular weight of 618.09 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide
PubChem CID122438760
Molecular FormulaC26H24ClN5O7S2
Molecular Weight618.09 g/mol
Exact Mass617.08
IUPAC NameN-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H24ClN5O7S2/c1-38-20-7-5-8-21(39-2)24(20)25(33)28-17-13-31(41(36,37)23-9-4-3-6-19(23)32(34)35)14-18(17)30-26-29-16-11-10-15(27)12-22(16)40-26/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,30)/t17-,18+/m0/s1
InChIKeyYZUGUSAUWBYGHY-ZWKOTPCHSA-N
XLogP4.16
TPSA153.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.09
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2,6-dimethoxybenzamide
CID 154003583
[(3R)-3-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 42641165
2-(6-chloro-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3,4-diamine
CID 118025692
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
[4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 118024625
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
N'-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043749
N'-(6-chloro-1,3-benzothiazol-2-yl)-2,3-dimethoxybenzohydrazide
CID 7600552
N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 55517694
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide (CID 122438760) is N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide?
The InChIKey is YZUGUSAUWBYGHY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H24ClN5O7S2/c1-38-20-7-5-8-21(39-2)24(20)25(33)28-17-13-31(41(36,37)23-9-4-3-6-19(23)32(34)35)14-18(17)30-26-29-16-11-10-15(27)12-22(16)40-26/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,30)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide?
N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide has a molecular weight of 618.09 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-(2-nitrophenyl)sulfonylpyrrolidin-3-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 122438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).