[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C19H25N3O6S3 — CID 130344965

IUPAC[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C19H25N3O6S3/c23-19(24)21-14-15-2-7-18(29-15)31(27,28)17-5-3-16(4-6-17)30(25,26)13-12-22-10-1-8-20-9-11-22/h2-7,20-21H,1,8-14H2,(H,23,24)
InChIKeySIFUFVDEDYCULX-UHFFFAOYSA-N
MW487.63 g/mol
LogP1.42
Rot. Bonds8

About [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344965) has the molecular formula C19H25N3O6S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344965
Molecular FormulaC19H25N3O6S3
Molecular Weight487.63 g/mol
Exact Mass487.09
IUPAC Name[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1
InChIInChI=1S/C19H25N3O6S3/c23-19(24)21-14-15-2-7-18(29-15)31(27,28)17-5-3-16(4-6-17)30(25,26)13-12-22-10-1-8-20-9-11-22/h2-7,20-21H,1,8-14H2,(H,23,24)
InChIKeySIFUFVDEDYCULX-UHFFFAOYSA-N
XLogP1.42
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 130344885
US10807974, Example 38
CID 130344886
US10807974, Example 35
CID 130358400
[5-[4-[2-(1,4-Diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methanamine;trihydrochloride
CID 141671496
US10807974, Example 37
CID 130358260
4-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]-N-ethyl-1,4-diazepane-1-carboxamide;dihydrochloride
CID 138618906
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344779
[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
N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
CID 130344811
[5-[4-(3-Hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344827

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344965) is [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CCN3CCCNCC3)cc2)s1.
What is the InChIKey of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is SIFUFVDEDYCULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S3/c23-19(24)21-14-15-2-7-18(29-15)31(27,28)17-5-3-16(4-6-17)30(25,26)13-12-22-10-1-8-20-9-11-22/h2-7,20-21H,1,8-14H2,(H,23,24).
What are the key properties of [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 487.63 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(1,4-diazepan-1-yl)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).