(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide

C28H27F2N5O4S2 — CID 122648304

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1
InChIInChI=1S/C28H27F2N5O4S2/c1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37)/t24-,25?/m0/s1
InChIKeyROZQDZZVQQRYNO-SKCDSABHSA-N
MW599.69 g/mol
LogP4.53
Rot. Bonds8

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (PubChem CID 122648304) has the molecular formula C28H27F2N5O4S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
PubChem CID122648304
Molecular FormulaC28H27F2N5O4S2
Molecular Weight599.69 g/mol
Exact Mass599.15
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1
InChIInChI=1S/C28H27F2N5O4S2/c1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37)/t24-,25?/m0/s1
InChIKeyROZQDZZVQQRYNO-SKCDSABHSA-N
XLogP4.53
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide (CID 122648304) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCCC1c1ccccc1)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
The InChIKey is ROZQDZZVQQRYNO-SKCDSABHSA-N. The full InChI is InChI=1S/C28H27F2N5O4S2/c1-34(22-9-10-26-23(16-22)31-17-40-26)27(36)24(14-18-12-20(29)15-21(30)13-18)32-28(37)33-41(38,39)35-11-5-8-25(35)19-6-3-2-4-7-19/h2-4,6-7,9-10,12-13,15-17,24-25H,5,8,11,14H2,1H3,(H2,32,33,37)/t24-,25?/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide has a molecular weight of 599.69 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-N-methyl-2-[(2-phenylpyrrolidin-1-yl)sulfonylcarbamoylamino]propanamide is sourced from PubChem (CID 122648304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).