[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C19H24N2O6S3 — CID 130344779

IUPAC[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C19H24N2O6S3/c22-19(23)20-14-15-4-9-18(28-15)30(26,27)17-7-5-16(6-8-17)29(24,25)13-3-12-21-10-1-2-11-21/h4-9,20H,1-3,10-14H2,(H,22,23)
InChIKeyCGHFMPWGKSYHST-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.61
Rot. Bonds9

About [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344779) has the molecular formula C19H24N2O6S3 and a molecular weight of 472.61 g/mol. Its IUPAC name is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344779
Molecular FormulaC19H24N2O6S3
Molecular Weight472.61 g/mol
Exact Mass472.08
IUPAC Name[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1
InChIInChI=1S/C19H24N2O6S3/c22-19(23)20-14-15-4-9-18(28-15)30(26,27)17-7-5-16(6-8-17)29(24,25)13-3-12-21-10-1-2-11-21/h4-9,20H,1-3,10-14H2,(H,22,23)
InChIKeyCGHFMPWGKSYHST-UHFFFAOYSA-N
XLogP2.61
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344929
US10807974, Example 41
CID 130344930
US10807974, Example 26
CID 130345069
US10807974, Example 31
CID 130358176
3-(phenylsulfonyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71805619
4-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 1168294
2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide
CID 130358175
[5-[4-(2-Aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
CID 130344800
[5-[4-[2-(Methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344804
[5-[4-(3-Azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344807

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344779) is [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCCN3CCCC3)cc2)s1.
What is the InChIKey of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is CGHFMPWGKSYHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S3/c22-19(23)20-14-15-4-9-18(28-15)30(26,27)17-7-5-16(6-8-17)29(24,25)13-3-12-21-10-1-2-11-21/h4-9,20H,1-3,10-14H2,(H,22,23).
What are the key properties of [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 472.61 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).